Ethyl-d5 Vanillin

CAT: 1596-AR-V06388-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-V06388-02Size:25 Units

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CAS Number

1335401-74-5

Molecular Formula

C9H5D5O3

Molecular Weight

171.21

API Name

Vanillin

Chemical Information

Ethyl-d5 Vanillin

CAS Number	1335401-74-5
PubChem CID	131667753
IUPAC Name	4-hydroxy-3-(1,1,2,2,2-pentadeuterioethoxy)benzaldehyde
Molecular Formula	C9H10O3
Molecular Weight	171.20
XLogP	1.6
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	147

SMILES

[2H]C([2H])([2H])C([2H])([2H])OC1=C(C=CC(=C1)C=O)O

InChI

InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3/i1D3,2D2

InChIKey

CBOQJANXLMLOSS-ZBJDZAJPSA-N

Chemical Structure

2D Structure

CAS: 1335401-74-5

CID: 131667753

Formula: C9H10O3

MW: 171.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	171.20
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	171.094377906
Monoisotopic Mass	171.094377906
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	147
Isotope Atom Count	5
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
TMID-0012-01	Ethyl-d5 Vanillin
MBS3600795-01	Ethyl vanillin
S9337-25mg	Ethyl vanillin acetate
OR1013268-01	Ethyl vanillin isobutyrate
RM-E221401-01	Ethyl Vanillin Desformyl Impurity
57056-01	Ethyl Vanillin extrapure, 98%
275600-01	Ethyl Vanillin propylene glycol acetal
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MBS393860-01	Ethyl Linoleate-D5 (Ethyl-D5)